N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine

C49H30N2S3 — CID 171411658

IUPACN-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)sc4ccc6nc(-c7ccccc7)sc6c45)cc3)c3ccc4sc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C49H30N2S3/c1-3-9-31(10-4-1)32-15-20-36(21-16-32)51(38-24-27-44-41(30-38)39-13-7-8-14-43(39)52-44)37-22-17-33(18-23-37)35-19-25-40-46(29-35)53-45-28-26-42-48(47(40)45)54-49(50-42)34-11-5-2-6-12-34/h1-30H
InChIKeyJPYIRCFGSWXKGI-UHFFFAOYSA-N
MW742.99 g/mol
LogP15.50
Rot. Bonds6

About N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine

N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine (PubChem CID 171411658) has the molecular formula C49H30N2S3 and a molecular weight of 742.99 g/mol. Its IUPAC name is N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
PubChem CID171411658
Molecular FormulaC49H30N2S3
Molecular Weight742.99 g/mol
Exact Mass742.16
IUPAC NameN-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)sc4ccc6nc(-c7ccccc7)sc6c45)cc3)c3ccc4sc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C49H30N2S3/c1-3-9-31(10-4-1)32-15-20-36(21-16-32)51(38-24-27-44-41(30-38)39-13-7-8-14-43(39)52-44)37-22-17-33(18-23-37)35-19-25-40-46(29-35)53-45-28-26-42-48(47(40)45)54-49(50-42)34-11-5-2-6-12-34/h1-30H
InChIKeyJPYIRCFGSWXKGI-UHFFFAOYSA-N
XLogP15.50
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.99
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine
CID 171411457
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline
CID 171411412
2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine
CID 171411837
2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
CID 171411267
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]naphthalen-2-amine
CID 171411508
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 171412021
N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 167125172
N-dibenzothiophen-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
CID 171411554
N-dibenzothiophen-2-yl-N-[4-(2-phenylnaphtho[2,1-g][1,3]benzothiazol-9-yl)phenyl]dibenzofuran-2-amine
CID 163463694
N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
CID 171411525
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-3-amine
CID 171412051
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The IUPAC name of N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine (CID 171411658) is N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)sc4ccc6nc(-c7ccccc7)sc6c45)cc3)c3ccc4sc5ccccc5c4c3)cc2)cc1.
What is the InChIKey of N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The InChIKey is JPYIRCFGSWXKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2S3/c1-3-9-31(10-4-1)32-15-20-36(21-16-32)51(38-24-27-44-41(30-38)39-13-7-8-14-43(39)52-44)37-22-17-33(18-23-37)35-19-25-40-46(29-35)53-45-28-26-42-48(47(40)45)54-49(50-42)34-11-5-2-6-12-34/h1-30H.
What are the key properties of N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine?
N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine has a molecular weight of 742.99 g/mol, XLogP of 15.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 171411658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).